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Information card for entry 2241209
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| Coordinates | 2241209.cif |
|---|---|
| Structure factors | 2241209.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-1-(1-Benzofuran-2-yl)-3-(2-bromophenyl)prop-2-en-1-one monohydrate |
|---|---|
| Formula | C17 H13 Br O3 |
| Calculated formula | C17 H13 Br O3 |
| SMILES | Brc1c(/C=C/C(=O)c2oc3ccccc3c2)cccc1.O |
| Title of publication | Crystal structure of (2<i>E</i>)-1-(1-benzofuran-2-yl)-3-(2-bromophenyl)prop-2-en-1-one monohydrate |
| Authors of publication | Satheeshchandra, S.; Shetty, Nandakumar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o840 - o841 |
| a | 4.8614 ± 0.0004 Å |
| b | 13.822 ± 0.0015 Å |
| c | 21.755 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1461.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0956 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0881 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241209.cif 2241209.hkl |
| 167936 | 2015-10-14 | cif/ hkl/ Adding structures of 2241209 via cif-deposit CGI script. |
2241209.cif 2241209.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.